ChemSpider 2D Image | (1S,3R,5Z,7E,9xi)-18-{[3-(3-Hydroxy-3-pentanyl)benzyl]oxy}-20-methyl-9,10-secopregna-5,7,10-triene-1,3-diol | C34H50O4

(1S,3R,5Z,7E,9ξ)-18-{[3-(3-Hydroxy-3-pentanyl)benzyl]oxy}-20-methyl-9,10-secopregna-5,7,10-triene-1,3-diol

  • Molecular FormulaC34H50O4
  • Average mass522.758 Da
  • Monoisotopic mass522.370911 Da
  • ChemSpider ID7826624

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3R,5Z,7E,9ξ)-18-{[3-(3-Hydroxy-3-pentanyl)benzyl]oxy}-20-methyl-9,10-secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ)-18-{[3-(3-Hydroxy-3-pentanyl)benzyl]oxy}-20-methyl-9,10-secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ)-18-{[3-(3-Hydroxy-3-pentanyl)benzyl]oxy}-20-méthyl-9,10-sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aS)-7a-[[[3-(1-ethyl-1-hydroxypropyl)phenyl]methoxy]methyl]octahydro-1-(1-methylethyl)-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
(5Z,7E)-(1S,3R)-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
1α-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23,24,25,26,27-pentanorcholecalciferol
1α-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23,24,25,26,27-pentanorvitamin D3 / 1α-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23,24,25,26,27-pentanorcholecalciferol

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMST03020590 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 655.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 155.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63475.77
ACD/KOC (pH 5.5): 95342.84
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63475.77
ACD/KOC (pH 7.4): 95342.84
Polar Surface Area: 70 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 471.9±5.0 cm3

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